Dataset | Ligand.sdf

Galaxy Dataset ' Ligand.sdf'


2VCS_ISZ_A_1252
 OpenBabel02281722303D
Coordinates from PDB:2VCS:A:1252 Model:1 without hydrogens
 15 15  0  0  0  0  0  0  0  0999 V2000
   14.3370   56.6410   14.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   55.7400   14.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6970   56.0430   15.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4340   57.2210   16.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6140   58.1570   15.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540   57.8740   14.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570   58.8800   13.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850   59.8720   14.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7740   58.6720   12.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   59.6150   11.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   56.3991   13.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4145   54.8379   14.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8374   57.4284   17.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4204   59.0621   16.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880   59.4523   11.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
A    1
C2
A    2
C4
A    3
N1
A    4
C5
A    5
C3
A    6
C1
A    7
C6
A    8
O1
A    9
N2
A   10
N3
M  END
>  <InstanceId>
2VCS_ISZ_A_1252

>  <ChemCompId>
ISZ

>  <PdbId>
2VCS

>  <ChainId>
A

>  <ResidueNumber>
1252

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C6 N3 O

>  <Name>
4-(DIAZENYLCARBONYL)PYRIDINE

>  <SystematicName>
N-iminopyridine-4-carboxamide

>  <Synonyms>
ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LANIZID; NYDRAZID

>  <Type>
NON-POLYMER

>  <Formula>
C6 H5 N3 O

>  <MolecularWeight>
135.123

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+

>  <InChIKey>
QFLYISKABRUWCS-VQHVLOKHSA-N

>  <SMILES>
[H]/N=N/C(=O)c1ccncc1

$$$$
2VCS_ISZ_A_1253
 OpenBabel02281722303D
Coordinates from PDB:2VCS:A:1253 Model:1 without hydrogens
 15 15  0  0  0  0  0  0  0  0999 V2000
   17.9860   69.8680   26.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5810   70.8740   27.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7370   70.7200   29.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3180   69.6070   29.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7200   68.5650   28.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5500   68.7080   27.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9080   67.6040   26.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250   66.4640   27.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0230   67.9010   25.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1530   66.9520   25.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8705   69.9814   25.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9033   71.7411   27.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4413   69.5233   30.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4106   67.7078   29.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5141   67.2166   24.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
A    1
C2
A    2
C4
A    3
N1
A    4
C5
A    5
C3
A    6
C1
A    7
C6
A    8
O1
A    9
N2
A   10
N3
M  END
>  <InstanceId>
2VCS_ISZ_A_1253

>  <ChemCompId>
ISZ

>  <PdbId>
2VCS

>  <ChainId>
A

>  <ResidueNumber>
1253

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C6 N3 O

>  <Name>
4-(DIAZENYLCARBONYL)PYRIDINE

>  <SystematicName>
N-iminopyridine-4-carboxamide

>  <Synonyms>
ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LANIZID; NYDRAZID

>  <Type>
NON-POLYMER

>  <Formula>
C6 H5 N3 O

>  <MolecularWeight>
135.123

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+

>  <InChIKey>
QFLYISKABRUWCS-VQHVLOKHSA-N

>  <SMILES>
[H]/N=N/C(=O)c1ccncc1

$$$$